[5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate

C35H54N6O4 — CID 11599800

About [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate

[5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 11599800) has the molecular formula C35H54N6O4 and a molecular weight of 622.86 g/mol. Its IUPAC name is [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 11599800
• Molecular Formula: C35H54N6O4
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.42
• IUPAC Name: [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate
• SMILES: CCCCCCCCCCCCCCCCC1(C)CCc2c(Cn3nncc3-c3nnc(N)o3)c(OC(C)=O)c(C)c(C)c2O1
• InChI: InChI=1S/C35H54N6O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35(5)22-20-28-29(31(43-27(4)42)25(2)26(3)32(28)45-35)24-41-30(23-37-40-41)33-38-39-34(36)44-33/h23H,6-22,24H2,1-5H3,(H2,36,39)
• InChIKey: TWWDRESUTXXPRF-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate (CID 11599800) is [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate is CCCCCCCCCCCCCCCCC1(C)CCc2c(Cn3nncc3-c3nnc(N)o3)c(OC(C)=O)c(C)c(C)c2O1.

What is the InChIKey of [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is TWWDRESUTXXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35(5)22-20-28-29(31(43-27(4)42)25(2)26(3)32(28)45-35)24-41-30(23-37-40-41)33-38-39-34(36)44-33/h23H,6-22,24H2,1-5H3,(H2,36,39).

What are the key properties of [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

[5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 622.86 g/mol, XLogP of 8.46, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-(5-amino-1,3,4-oxadiazol-2-yl)triazol-1-yl]methyl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 11599800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).